1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

C23H40N4O3 — CID 111369011

About 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111369011) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
• PubChem CID: 111369011
• Molecular Formula: C23H40N4O3
• Molecular Weight: 420.60 g/mol
• Exact Mass: 420.31
• IUPAC Name: 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
• SMILES: CCN/C(=N\CC1CN(CC(C)C)CCO1)NCCCOCc1ccc(OC)cc1
• InChI: InChI=1S/C23H40N4O3/c1-5-24-23(26-15-22-17-27(12-14-30-22)16-19(2)3)25-11-6-13-29-18-20-7-9-21(28-4)10-8-20/h7-10,19,22H,5-6,11-18H2,1-4H3,(H2,24,25,26)
• InChIKey: PWSJWWMAIHJZCH-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.60
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?

The IUPAC name of 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111369011) is 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?

The canonical SMILES for 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is CCN/C(=N\CC1CN(CC(C)C)CCO1)NCCCOCc1ccc(OC)cc1.

What is the InChIKey of 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?

The InChIKey is PWSJWWMAIHJZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3/c1-5-24-23(26-15-22-17-27(12-14-30-22)16-19(2)3)25-11-6-13-29-18-20-7-9-21(28-4)10-8-20/h7-10,19,22H,5-6,11-18H2,1-4H3,(H2,24,25,26).

What are the key properties of 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?

1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 420.60 g/mol, XLogP of 2.51, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111369011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).